67933487 -OEChem-04262400453D 100105 0 1 0 0 0 0 0999 V2000 4.4142 0.6411 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 2.7220 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 -0.0622 1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 3.0877 -0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4816 2.1055 -0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5696 -0.8002 -0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8134 -2.7634 1.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 -1.9499 3.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 -0.8773 -0.9967 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1075 0.6073 -0.9277 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3788 0.3591 -0.4106 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4864 -1.1380 -0.0910 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8875 -0.7574 -0.7981 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2245 -2.1216 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -0.6944 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -1.8762 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 0.1748 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7230 0.0252 0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5551 -0.9853 -0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3897 -2.2242 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 1.6267 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 -2.3387 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 0.4027 -0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3047 1.5786 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -0.6172 -2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 1.7450 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 1.1883 -2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 -1.6693 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5108 1.3400 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 1.3838 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9349 -1.2120 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9088 1.1340 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7135 0.0796 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 -2.0450 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 -0.2659 -2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7742 -0.4947 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6826 2.4675 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7271 0.6437 2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 1.0504 0.8591 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2458 1.9946 0.5089 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3339 1.2645 -0.2772 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5485 -0.8354 0.8835 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7584 -0.0084 0.4589 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9440 -1.8853 1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 0.1705 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.0490 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -2.9497 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 -2.4831 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -2.8200 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -1.6644 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5949 -0.4097 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 -3.2070 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 -2.0408 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 1.3332 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 2.6272 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 -2.7521 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3656 -3.0724 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 0.0240 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 0.1504 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 -1.5261 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7228 -0.3107 -3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 2.2424 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 2.4399 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 1.7042 -2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 1.9526 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 0.4323 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -2.6647 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -1.7820 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -1.0061 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9301 2.0029 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6272 1.8756 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 2.3052 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8062 -1.7465 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5477 -1.8724 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0349 0.5029 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6388 -0.1652 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -2.4402 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -2.7940 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -1.9484 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 -0.8745 -3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5887 0.7846 -2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -0.4287 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3647 0.4246 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3077 -1.2513 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8344 -0.2831 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1346 3.2205 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6670 2.3371 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8383 2.8680 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1453 1.3644 3.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2202 -0.3212 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6984 0.5324 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 1.6008 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6759 2.4038 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 1.0461 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 -1.3363 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3765 0.2506 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 3.6563 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7790 2.3449 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0373 -1.0354 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0866 -3.4606 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 39 1 0 0 0 0 2 24 2 0 0 0 0 3 39 1 0 0 0 0 3 42 1 0 0 0 0 4 40 1 0 0 0 0 4 97 1 0 0 0 0 5 41 1 0 0 0 0 5 98 1 0 0 0 0 6 43 1 0 0 0 0 6 99 1 0 0 0 0 7 44 1 0 0 0 0 7100 1 0 0 0 0 8 44 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 0 0 0 0 11 24 1 0 0 0 0 11 45 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 23 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 30 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 24 30 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 32 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 40 1 0 0 0 0 39 92 1 0 0 0 0 40 41 1 0 0 0 0 40 93 1 0 0 0 0 41 43 1 0 0 0 0 41 94 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 95 1 0 0 0 0 43 96 1 0 0 0 0 M END > 67933487 > 1 > 33 31 14 28 30 34 1 17 32 19 39 9 25 12 13 24 41 7 4 3 40 20 35 10 37 22 18 2 38 26 21 8 29 6 36 5 27 11 23 15 16 > 26 1 -0.56 100 0.5 11 0.06 12 0.14 17 -0.28 18 0.14 2 -0.57 23 0.28 24 0.49 3 -0.56 30 -0.14 39 0.56 4 -0.68 40 0.28 41 0.28 42 0.34 43 0.28 44 0.66 5 -0.68 6 -0.68 7 -0.65 72 0.15 8 -0.57 97 0.4 98 0.4 99 0.4 > 6.6 > 20 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 15 34 35 hydrophobe 3 32 37 38 hydrophobe 3 7 8 44 anion 6 10 13 15 21 23 26 rings 6 12 17 18 19 20 22 rings 6 18 19 29 31 32 33 rings 6 3 39 40 41 42 43 rings 6 9 10 11 13 14 16 rings 6 9 11 12 17 24 30 rings > 44 > 11 > 2 > 0 > 0 > 0 > 1 > 5 > 040C952F00000021 > 182.9404 > 101.683 > 10 15 18411983576317386941 10076449 9 13479140090458796557 10190108 129 18040715849217520746 10299344 5 18409165537143323832 10625338 131 17846780710828285601 10670039 82 10015594882943014423 11135926 11 18410852158010825671 11181472 205 18341620313077343640 11456790 92 18202282511038889169 12098696 120 14476956770399142787 12144603 126 18336833082426248676 12664476 115 17632860807435201302 13782708 43 14923947894697898427 13811026 1 18343305886157057807 14294032 229 17775560961862409541 14394314 77 18408605847276198529 14747282 305 17532928307898609458 15064986 96 17417537908612132334 15082195 135 9007051397146893614 15289351 153 16343710876739985674 15392192 104 18272655683465640910 15461852 350 16702018721251282861 1577012 14 18343017822162210924 15979999 66 10809345550664690703 18603816 31 15864359112203941225 19302320 297 18342464763187033672 19315958 150 18201730518180152327 19841028 212 16153975860384814202 20105231 36 15936410035408662826 21130935 74 18336262448301750354 21927370 108 16443064976730273173 22149856 69 18272367556401616882 23522609 53 18267314311859901164 23576562 1 12607102034023099073 24771293 8 18201726158957411981 24893992 56 17346312739655607611 2747138 104 16153425043128628813 335507 130 16877941659869474998 3383291 50 15647055975764268865 3918712 181 17346597512861572064 4093350 32 16128383636041875580 44802255 64 14836408000674474245 4516262 110 14189571923648763500 4616759 239 17846502543889470667 5028188 123 17559961086080025308 504579 68 9078837446351302080 54039377 194 13767927931463067771 6691757 9 18060144263263258179 9962374 69 15864358016259785943 > 858.54 28.74 2.74 2.09 9.85 0.28 0.58 5.24 16.92 0.34 0.14 0.56 -0.49 -3.62 > 1829.102 > 468.8 > 2 5 10 $$$$